1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol

C21H28F3N5O3 — CID 54381109

IUPAC1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCC(C)/N=N/c1ccc(OCC(C)(C)NCC(O)COc2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C21H28F3N5O3/c1-14(2)26-27-18-9-10-19(29-28-18)32-13-20(3,4)25-11-15(30)12-31-17-8-6-5-7-16(17)21(22,23)24/h5-10,14-15,25,30H,11-13H2,1-4H3/b27-26+
InChIKeyUZYKTJWDTSMZGP-CYYJNZCTSA-N
MW455.48 g/mol
LogP4.17
Rot. Bonds11

About 1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol

1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 54381109) has the molecular formula C21H28F3N5O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID54381109
Molecular FormulaC21H28F3N5O3
Molecular Weight455.48 g/mol
Exact Mass455.21
IUPAC Name1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCC(C)/N=N/c1ccc(OCC(C)(C)NCC(O)COc2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C21H28F3N5O3/c1-14(2)26-27-18-9-10-19(29-28-18)32-13-20(3,4)25-11-15(30)12-31-17-8-6-5-7-16(17)21(22,23)24/h5-10,14-15,25,30H,11-13H2,1-4H3/b27-26+
InChIKeyUZYKTJWDTSMZGP-CYYJNZCTSA-N
XLogP4.17
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol
CID 54452826
1-(propan-2-ylamino)-3-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-ol
CID 56606734
1-(3-chloro-2-methylphenoxy)-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol
CID 54084381
1-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-(2-propylphenoxy)propan-2-ol
CID 10023248
1-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-(2,5-dichlorophenoxy)propan-2-ol
CID 10047785
1-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol;hydrochloride
CID 13288277
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 12619630
3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione
CID 10000057
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-2-methylpropan-1-ol
CID 13104426
4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 10093021
1-(2-chloro-4-methoxyphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 13288281

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol (CID 54381109) is 1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol is CC(C)/N=N/c1ccc(OCC(C)(C)NCC(O)COc2ccccc2C(F)(F)F)nn1.
What is the InChIKey of 1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is UZYKTJWDTSMZGP-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H28F3N5O3/c1-14(2)26-27-18-9-10-19(29-28-18)32-13-20(3,4)25-11-15(30)12-31-17-8-6-5-7-16(17)21(22,23)24/h5-10,14-15,25,30H,11-13H2,1-4H3/b27-26+.
What are the key properties of 1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol?
1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 455.48 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 54381109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).